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	hartrees
Energy at 0K	-245.870018
Energy at 298.15K
HF Energy	-245.870018
Nuclear repulsion energy	163.144890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3299	3299	0.22	119.52	0.10	0.18
2	A'	3273	3273	0.23	53.71	0.60	0.75
3	A'	3254	3254	0.64	88.52	0.36	0.52
4	A'	1618	1618	10.77	2.94	0.02	0.05
5	A'	1485	1485	31.95	40.78	0.18	0.30
6	A'	1415	1415	6.94	3.69	0.08	0.15
7	A'	1259	1259	7.08	17.54	0.09	0.16
8	A'	1167	1167	19.30	1.64	0.43	0.60
9	A'	1139	1139	8.83	14.69	0.08	0.16
10	A'	1050	1050	5.55	2.47	0.58	0.74
11	A'	943	943	23.91	3.07	0.24	0.39
12	A'	927	927	0.60	3.10	0.46	0.63
13	A'	926	926	15.50	2.31	0.13	0.23
14	A"	928	928	5.82	0.32	0.75	0.86
15	A"	893	893	0.14	0.60	0.75	0.86
16	A"	792	792	63.74	0.11	0.75	0.86
17	A"	661	661	1.39	0.21	0.75	0.86
18	A"	618	618	13.64	0.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.121	0.363
C2	0.611	-0.957
C3	0.000	1.118
N4	-0.691	-0.978
O5	-1.083	0.341
H6	2.146	0.690
H7	1.148	-1.893
H8	-0.179	2.181

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4157	1.3519	2.2549	2.2046	1.0754	2.2565	2.2351
C2	1.4157		2.1638	1.3023	2.1342	2.2519	1.0793	3.2363
C3	1.3519	2.1638		2.2077	1.3336	2.1878	3.2232	1.0776
N4	2.2549	1.3023	2.2077		1.3759	3.2913	2.0548	3.2006
O5	2.2046	2.1342	1.3336	1.3759		3.2478	3.1577	2.0506
H6	1.0754	2.2519	2.1878	3.2913	3.2478		2.7695	2.7614
H7	2.2565	1.0793	3.2232	2.0548	3.1577	2.7695		4.2851
H8	2.2351	3.2363	1.0776	3.2006	2.0506	2.7614	4.2851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.049	C1	C2	H7	128.991
C1	C3	O5	110.356	C1	C3	H8	133.533
C2	C1	C3	102.835	C2	C1	H6	128.857
C2	N4	O5	105.634	C3	C1	H6	128.308
C3	O5	N4	109.126	N4	C2	H7	118.960
O5	C3	H8	116.111

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.246
2	C	-0.065
3	C	-0.940
4	N	-0.675
5	O	-0.753
6	H	0.571
7	H	1.054
8	H	1.054

	x	y	z	Total
	2.535	1.519	0.000	2.955
CHELPG
AIM
ESP

	x	y	z
x	7.032	-0.081	0.000
y	-0.081	7.695	0.000
z	0.000	0.000	4.463

<r²>	76.178
(<r²>)^1/2	8.728

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)